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Receptor
PDB id Resolution Class Description Source Keywords
1F9H 1.5 Å EC: 2.7.6.3 CRYSTAL STRUCTURE OF THE TERNARY COMPLEX OF E. COLI HPPK(R92A) WITH MGAMPCPP AND 6-HYDROXYMETHYL-7,8- D IHYDROPTERIN AT 1.50 ANGSTROM RESOLUTION ESCHERICHIA COLI PYROPHOSPHOKINASE PYROPHOSPHORYL TRANSFER CATALYTIC MECHANISM FOLATE HPPK PTERIN 6-HYDROXYMETHYL-78- DIHYDROPTERIN TERNARY COMPLEX SUBSTRATE SPECIFICITY ANTIMICROBIAL AGENT DRUG DESIGN X-RAY CRYSTALLOGRAPHY TRANSFERASE
Ref.: DYNAMIC ROLES OF ARGININE RESIDUES 82 AND 92 OF ESCHERICHIA COLI 6-HYDROXYMETHYL-7,8-DIHYDROPTERIN PYROPHOSPHOKINASE: CRYSTALLOGRAPHIC STUDIES BIOCHEMISTRY V. 42 1573 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
APC A:171;
Valid;
none;
submit data
505.208 C11 H18 N5 O12 P3 c1nc(...
CL A:163;
Invalid;
none;
submit data
35.453 Cl [Cl-]
MG A:161;
A:162;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
PH2 A:181;
Valid;
none;
submit data
195.179 C7 H9 N5 O2 C1C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1TMM 1.25 Å EC: 2.7.6.3 CRYSTAL STRUCTURE OF TERNARY COMPLEX OF E.COLI HPPK(W89A) WI MGAMPCPP AND 6-HYDROXYMETHYLPTERIN ESCHERICHIA COLI PYROPHOSPHOKINASE PYROPHOSPHORYL TRANSFER CATALYTIC MECHANFOLATE HPPK PTERIN 6-HYDROXYMETHYL-78-DIHYDROPTERIN 6-HYDROXYMETHYLPTERIN TERNARY COMPLEX SUBSTRATE SPECIFICITYRELEASE ANTIMICROBIAL AGENT DRUG DESIGN TRANSFERASE
Ref.: IS THE CRITICAL ROLE OF LOOP 3 OF ESCHERICHIA COLI 6-HYDROXYMETHYL-7,8-DIHYDROPTERIN PYROPHOSPHOKINASE CATALYSIS DUE TO LOOP-3 RESIDUES ARGININE-84 AND TRYPTOPHAN-89? SITE-DIRECTED MUTAGENESIS, BIOCHEMIC CRYSTALLOGRAPHIC STUDIES. BIOCHEMISTRY
Members (36)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3HD1 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
2 5ETO Kd = 2.7 uM 5RY C13 H9 F N6 O S c1cc(c(cc1....
3 1HQ2 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
4 3HT0 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
5 4M5J Kd = 14.5 uM YH5 C14 H13 N5 O3 S COc1ccc(cc....
6 5ETP Kd = 0.7 uM 5RZ C13 H10 Br N5 O2 S c1cc(ccc1C....
7 1DY3 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
8 5ETM Kd = 3.9 uM 5RW C12 H10 F N5 O S c1cc(ccc1C....
9 3HSG - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
10 5ETN Kd = 4.3 uM 5RX C12 H10 Cl N5 O S c1cc(ccc1C....
11 4M5M Kd = 18 uM DX4 C5 H5 N5 S c1[nH]c2c(....
12 1EX8 Kd = 0.47 uM A4P C17 H24 N10 O17 P4 c1nc(c2c(n....
13 4M5H Kd = 29.2 uM YH2 C13 H10 N6 O S c1cc(ccc1C....
14 1EQM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
15 3UDE - J1B C26 H38 N12 O4 S CC1(C(=NC2....
16 1Q0N - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
17 1RU2 Kd = 18 uM HHR C7 H7 N5 O2 c1c(nc2c(n....
18 3UD5 - J1A C24 H32 N12 O4 S c1c(nc2c(n....
19 4M5K Kd = 5.9 uM YH3 C14 H13 N5 O2 S Cc1cccc(c1....
20 4M5G Kd = 9.7 uM YH1 C13 H11 N5 O2 S c1ccc(cc1)....
21 5ETK Kd = 50 uM 5RU C12 H10 F N5 O S c1ccc(c(c1....
22 3IP0 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
23 3ILO - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
24 3HD2 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
25 4M5N Kd = 7.5 uM YH7 C5 H5 N5 S C1=NC2=C(N....
26 1RB0 - HH2 C7 H9 N5 O8 P2 c1c(nc2c(n....
27 5ETL Kd = 23 uM 5RV C13 H10 N6 O S c1ccc(c(c1....
28 4M5I Kd = 6.7 uM YH6 C14 H13 N5 O2 S Cc1ccc(cc1....
29 4F7V Kd = 4.16 uM J1D C23 H30 N12 O8 S CC1(C(=NC2....
30 1RU1 Kd = 18 uM PH2 C7 H9 N5 O2 C1C(=NC2=C....
31 3KUH - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
32 1F9H - PH2 C7 H9 N5 O2 C1C(=NC2=C....
33 3UDV Kd = 2.55 uM J1C C26 H36 N12 O5 S CC1(C(=NC2....
34 1RAO - HH2 C7 H9 N5 O8 P2 c1c(nc2c(n....
35 1TMM Kd = 0.23 uM APC C11 H18 N5 O12 P3 c1nc(c2c(n....
36 4M5L Kd = 18.9 uM YH4 C14 H13 N5 O2 S Cc1ccccc1C....
70% Homology Family (38)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3HD1 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
2 5ETO Kd = 2.7 uM 5RY C13 H9 F N6 O S c1cc(c(cc1....
3 1HQ2 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
4 3HT0 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
5 4M5J Kd = 14.5 uM YH5 C14 H13 N5 O3 S COc1ccc(cc....
6 5ETP Kd = 0.7 uM 5RZ C13 H10 Br N5 O2 S c1cc(ccc1C....
7 1DY3 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
8 5ETM Kd = 3.9 uM 5RW C12 H10 F N5 O S c1cc(ccc1C....
9 3HSG - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
10 5ETN Kd = 4.3 uM 5RX C12 H10 Cl N5 O S c1cc(ccc1C....
11 4M5M Kd = 18 uM DX4 C5 H5 N5 S c1[nH]c2c(....
12 1EX8 Kd = 0.47 uM A4P C17 H24 N10 O17 P4 c1nc(c2c(n....
13 4M5H Kd = 29.2 uM YH2 C13 H10 N6 O S c1cc(ccc1C....
14 1EQM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
15 3UDE - J1B C26 H38 N12 O4 S CC1(C(=NC2....
16 1Q0N - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
17 1RU2 Kd = 18 uM HHR C7 H7 N5 O2 c1c(nc2c(n....
18 3UD5 - J1A C24 H32 N12 O4 S c1c(nc2c(n....
19 4M5K Kd = 5.9 uM YH3 C14 H13 N5 O2 S Cc1cccc(c1....
20 4M5G Kd = 9.7 uM YH1 C13 H11 N5 O2 S c1ccc(cc1)....
21 5ETK Kd = 50 uM 5RU C12 H10 F N5 O S c1ccc(c(c1....
22 3IP0 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
23 3ILO - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
24 3HD2 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
25 4M5N Kd = 7.5 uM YH7 C5 H5 N5 S C1=NC2=C(N....
26 1RB0 - HH2 C7 H9 N5 O8 P2 c1c(nc2c(n....
27 5ETL Kd = 23 uM 5RV C13 H10 N6 O S c1ccc(c(c1....
28 4M5I Kd = 6.7 uM YH6 C14 H13 N5 O2 S Cc1ccc(cc1....
29 4F7V Kd = 4.16 uM J1D C23 H30 N12 O8 S CC1(C(=NC2....
30 1RU1 Kd = 18 uM PH2 C7 H9 N5 O2 C1C(=NC2=C....
31 3KUH - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
32 1F9H - PH2 C7 H9 N5 O2 C1C(=NC2=C....
33 3UDV Kd = 2.55 uM J1C C26 H36 N12 O5 S CC1(C(=NC2....
34 1RAO - HH2 C7 H9 N5 O8 P2 c1c(nc2c(n....
35 1TMM Kd = 0.23 uM APC C11 H18 N5 O12 P3 c1nc(c2c(n....
36 4M5L Kd = 18.9 uM YH4 C14 H13 N5 O2 S Cc1ccccc1C....
37 2QX0 Kd = 0.78 uM PH2 C7 H9 N5 O2 C1C(=NC2=C....
38 1CBK - ROI C8 H11 N5 O2 CC1(C(=NC2....
50% Homology Family (47)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3HD1 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
2 5ETO Kd = 2.7 uM 5RY C13 H9 F N6 O S c1cc(c(cc1....
3 1HQ2 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
4 3HT0 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
5 4M5J Kd = 14.5 uM YH5 C14 H13 N5 O3 S COc1ccc(cc....
6 5ETP Kd = 0.7 uM 5RZ C13 H10 Br N5 O2 S c1cc(ccc1C....
7 1DY3 - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
8 5ETM Kd = 3.9 uM 5RW C12 H10 F N5 O S c1cc(ccc1C....
9 3HSG - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
10 5ETN Kd = 4.3 uM 5RX C12 H10 Cl N5 O S c1cc(ccc1C....
11 4M5M Kd = 18 uM DX4 C5 H5 N5 S c1[nH]c2c(....
12 1EX8 Kd = 0.47 uM A4P C17 H24 N10 O17 P4 c1nc(c2c(n....
13 4M5H Kd = 29.2 uM YH2 C13 H10 N6 O S c1cc(ccc1C....
14 1EQM - ADP C10 H15 N5 O10 P2 c1nc(c2c(n....
15 3UDE - J1B C26 H38 N12 O4 S CC1(C(=NC2....
16 1Q0N - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
17 1RU2 Kd = 18 uM HHR C7 H7 N5 O2 c1c(nc2c(n....
18 3UD5 - J1A C24 H32 N12 O4 S c1c(nc2c(n....
19 4M5K Kd = 5.9 uM YH3 C14 H13 N5 O2 S Cc1cccc(c1....
20 4M5G Kd = 9.7 uM YH1 C13 H11 N5 O2 S c1ccc(cc1)....
21 5ETK Kd = 50 uM 5RU C12 H10 F N5 O S c1ccc(c(c1....
22 3IP0 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
23 3ILO - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
24 3HD2 - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
25 4M5N Kd = 7.5 uM YH7 C5 H5 N5 S C1=NC2=C(N....
26 1RB0 - HH2 C7 H9 N5 O8 P2 c1c(nc2c(n....
27 5ETL Kd = 23 uM 5RV C13 H10 N6 O S c1ccc(c(c1....
28 4M5I Kd = 6.7 uM YH6 C14 H13 N5 O2 S Cc1ccc(cc1....
29 4F7V Kd = 4.16 uM J1D C23 H30 N12 O8 S CC1(C(=NC2....
30 1RU1 Kd = 18 uM PH2 C7 H9 N5 O2 C1C(=NC2=C....
31 3KUH - APC C11 H18 N5 O12 P3 c1nc(c2c(n....
32 1F9H - PH2 C7 H9 N5 O2 C1C(=NC2=C....
33 3UDV Kd = 2.55 uM J1C C26 H36 N12 O5 S CC1(C(=NC2....
34 1RAO - HH2 C7 H9 N5 O8 P2 c1c(nc2c(n....
35 1TMM Kd = 0.23 uM APC C11 H18 N5 O12 P3 c1nc(c2c(n....
36 4M5L Kd = 18.9 uM YH4 C14 H13 N5 O2 S Cc1ccccc1C....
37 2QX0 Kd = 0.78 uM PH2 C7 H9 N5 O2 C1C(=NC2=C....
38 1CBK - ROI C8 H11 N5 O2 CC1(C(=NC2....
39 4AD6 Kd = 16.7 uM GSY C7 H9 N5 O2 S C(CO)n1c2c....
40 5ETQ Kd = 0.33 uM YH2 C13 H10 N6 O S c1cc(ccc1C....
41 5ETR Kd = 0.3 uM 5RW C12 H10 F N5 O S c1cc(ccc1C....
42 4CRJ Kd = 1.1 uM YH5 C14 H13 N5 O3 S COc1ccc(cc....
43 4CWB Kd = 0.81 uM X6L C19 H15 N5 O2 S c1ccc(cc1)....
44 5ETS Kd = 1.24 uM 5RX C12 H10 Cl N5 O S c1cc(ccc1C....
45 3QBC Kd = 12.8 uM B55 C5 H5 N5 O S c12c([nH]c....
46 5ETT Kd = 0.59 uM 5RY C13 H9 F N6 O S c1cc(c(cc1....
47 5ETV Kd = 0.57 uM 5RZ C13 H10 Br N5 O2 S c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: APC; Similar ligands found: 345
No: Ligand ECFP6 Tc MDL keys Tc
1 APC 1 1
2 ACQ 0.831169 0.986301
3 AP2 0.821918 1
4 A12 0.821918 1
5 ADV 0.805195 0.972973
6 RBY 0.805195 0.972973
7 AMP 0.777778 0.931507
8 A 0.777778 0.931507
9 ADP 0.763158 0.958904
10 ACP 0.75641 0.986301
11 6YZ 0.756098 0.986301
12 A2D 0.746667 0.932432
13 AP5 0.74026 0.932432
14 B4P 0.74026 0.932432
15 HEJ 0.734177 0.958904
16 ATP 0.734177 0.958904
17 BA3 0.727273 0.932432
18 5FA 0.725 0.958904
19 AQP 0.725 0.958904
20 ABM 0.723684 0.881579
21 AT4 0.708861 0.921053
22 AN2 0.708861 0.945946
23 M33 0.7 0.92
24 T99 0.698795 0.921053
25 TAT 0.698795 0.921053
26 SRA 0.697368 0.883117
27 AR6 0.682927 0.932432
28 APR 0.682927 0.932432
29 ADX 0.679012 0.841463
30 CA0 0.679012 0.907895
31 AU1 0.679012 0.933333
32 ANP 0.678571 0.933333
33 AD9 0.674699 0.933333
34 SAP 0.674699 0.909091
35 AGS 0.674699 0.909091
36 ADP PO3 0.674699 0.905405
37 50T 0.670732 0.92
38 PRX 0.662651 0.858974
39 ATF 0.643678 0.921053
40 MAP 0.640449 0.909091
41 A22 0.640449 0.945946
42 GAP 0.639535 0.858974
43 TAD 0.632653 0.923077
44 5AL 0.632184 0.894737
45 SON 0.626506 0.946667
46 ADQ 0.626374 0.907895
47 ALF ADP 0.625 0.8375
48 ADP ALF 0.625 0.8375
49 LMS 0.620253 0.797619
50 VO4 ADP 0.617977 0.894737
51 SRP 0.617977 0.896104
52 ADP VO4 0.617977 0.894737
53 9ZA 0.615385 0.873418
54 25A 0.615385 0.932432
55 9ZD 0.615385 0.873418
56 XYA 0.611111 0.810811
57 RAB 0.611111 0.810811
58 ADN 0.611111 0.810811
59 25L 0.610526 0.945946
60 4AD 0.608696 0.909091
61 A3R 0.608696 0.922078
62 A1R 0.608696 0.922078
63 DAL AMP 0.604396 0.87013
64 OOB 0.597826 0.894737
65 8QN 0.597826 0.894737
66 5SV 0.597826 0.839506
67 9X8 0.595745 0.884615
68 OAD 0.595745 0.907895
69 ADP BMA 0.595745 0.883117
70 AMO 0.591398 0.921053
71 PAJ 0.591398 0.851852
72 AOC 0.585366 0.789474
73 00A 0.585106 0.85
74 AHX 0.585106 0.886076
75 DLL 0.585106 0.894737
76 PTJ 0.583333 0.8625
77 3OD 0.583333 0.907895
78 BIS 0.583333 0.897436
79 3UK 0.578947 0.883117
80 DZD 0.577982 0.923077
81 5AS 0.576471 0.752809
82 5N5 0.573333 0.786667
83 PR8 0.572917 0.864198
84 WAQ 0.572917 0.897436
85 LAD 0.572917 0.875
86 B5V 0.572917 0.871795
87 4TC 0.571429 0.910256
88 TXA 0.56701 0.896104
89 NB8 0.56701 0.886076
90 1ZZ 0.56701 0.831325
91 FYA 0.56701 0.894737
92 ME8 0.56701 0.831325
93 A4D 0.565789 0.786667
94 5CD 0.565789 0.773333
95 ATP A A A 0.565657 0.893333
96 A3P 0.564706 0.931507
97 7D5 0.5625 0.868421
98 PAP 0.561798 0.945205
99 MYR AMP 0.561224 0.809524
100 G5P 0.558824 0.886076
101 M2T 0.556962 0.707317
102 A A 0.556701 0.906667
103 9SN 0.555556 0.839506
104 G2P 0.553191 0.923077
105 7D3 0.552941 0.894737
106 UP5 0.552381 0.884615
107 TXD 0.552381 0.873418
108 JB6 0.55102 0.873418
109 2A5 0.550562 0.907895
110 FA5 0.55 0.896104
111 YAP 0.55 0.884615
112 B5Y 0.55 0.860759
113 B5M 0.55 0.860759
114 G3A 0.54902 0.886076
115 3AM 0.548781 0.891892
116 A2P 0.546512 0.917808
117 7D4 0.545455 0.894737
118 XAH 0.544554 0.853659
119 ATR 0.544444 0.931507
120 EP4 0.544304 0.725
121 AFH 0.543689 0.875
122 GA7 0.543689 0.896104
123 4UV 0.539216 0.860759
124 TYR AMP 0.539216 0.860759
125 GTA 0.538462 0.853659
126 DQV 0.538462 0.92
127 G5A 0.538462 0.772727
128 NAI 0.537736 0.873418
129 DTA 0.5375 0.779221
130 3DH 0.536585 0.74359
131 LAQ 0.533333 0.831325
132 AHZ 0.533333 0.788235
133 MTA 0.530864 0.74359
134 ARG AMP 0.528846 0.821429
135 4UU 0.528846 0.860759
136 7MD 0.528846 0.853659
137 AR6 AR6 0.528846 0.881579
138 48N 0.528302 0.886076
139 LPA AMP 0.528302 0.809524
140 ITT 0.52809 0.905405
141 AMP DBH 0.524272 0.858974
142 NAX 0.523364 0.864198
143 4UW 0.523364 0.829268
144 DND 0.523364 0.896104
145 NXX 0.523364 0.896104
146 6V0 0.523364 0.8625
147 IMO 0.523256 0.891892
148 A4P 0.522936 0.813953
149 HFD 0.521739 0.909091
150 A5A 0.521277 0.77907
151 TSB 0.520833 0.790698
152 TXE 0.518519 0.873418
153 OMR 0.518519 0.843373
154 2AM 0.518072 0.905405
155 6RE 0.517647 0.753086
156 S4M 0.517241 0.681818
157 V3L 0.516129 0.932432
158 SSA 0.515789 0.793103
159 YLP 0.514019 0.833333
160 AP0 0.513761 0.8625
161 UPA 0.513761 0.873418
162 139 0.513514 0.864198
163 T5A 0.513514 0.855422
164 PPS 0.510638 0.841463
165 VMS 0.510417 0.761364
166 A2R 0.510417 0.945946
167 54H 0.510417 0.761364
168 52H 0.510417 0.752809
169 CNA 0.508929 0.896104
170 ZAS 0.505882 0.7375
171 J7C 0.505747 0.7625
172 A3N 0.505747 0.75641
173 5X8 0.505495 0.75641
174 8X1 0.505155 0.747253
175 53H 0.505155 0.752809
176 5CA 0.505155 0.793103
177 TYM 0.504587 0.896104
178 AF3 ADP 3PG 0.504587 0.829268
179 IOT 0.504505 0.845238
180 80F 0.504348 0.833333
181 ADJ 0.5 0.843373
182 7MC 0.5 0.833333
183 AMP NAD 0.5 0.87013
184 OVE 0.5 0.87013
185 YLC 0.5 0.853659
186 YLB 0.5 0.833333
187 P5A 0.49505 0.758242
188 NSS 0.494949 0.793103
189 DSZ 0.494949 0.793103
190 LSS 0.494949 0.755556
191 6AD 0.494737 0.875
192 MAO 0.494382 0.77381
193 DSH 0.494253 0.740741
194 A3D 0.491379 0.883117
195 F2R 0.491228 0.855422
196 9K8 0.490196 0.691489
197 NVA LMS 0.49 0.747253
198 AV2 0.489583 0.881579
199 COD 0.486957 0.825581
200 4TA 0.486957 0.821429
201 NAD 0.486957 0.894737
202 YLA 0.486726 0.833333
203 LEU LMS 0.485149 0.747253
204 NA7 0.485149 0.972973
205 3AT 0.484211 0.958904
206 GJV 0.483146 0.743902
207 AYB 0.482456 0.823529
208 5AD 0.480519 0.716216
209 KAA 0.480392 0.766667
210 GSU 0.480392 0.772727
211 71V 0.477778 0.873418
212 A3G 0.477273 0.792208
213 7D7 0.474359 0.736842
214 G A A A 0.474138 0.839506
215 BTX 0.474138 0.855422
216 6C6 0.473684 0.896104
217 SFG 0.473118 0.766234
218 DAT 0.473118 0.92
219 YSA 0.471698 0.772727
220 PO4 PO4 A A A A PO4 0.470588 0.866667
221 BT5 0.470085 0.845238
222 AVV 0.47 0.910256
223 SMM 0.469388 0.701149
224 SAM 0.46875 0.705882
225 6IA 0.46875 0.829268
226 DTP 0.46875 0.92
227 A7D 0.467391 0.792208
228 M24 0.466667 0.819277
229 SA8 0.463158 0.722892
230 A5D 0.463158 0.779221
231 NAE 0.46281 0.860759
232 MHZ 0.462366 0.712644
233 PGS 0.462366 0.85
234 8PZ 0.462264 0.793103
235 NAJ PZO 0.462185 0.817073
236 DA 0.460674 0.893333
237 D5M 0.460674 0.893333
238 NEC 0.460674 0.717949
239 EAD 0.459677 0.841463
240 2SA 0.459184 0.921053
241 NAQ 0.459016 0.839506
242 SAH 0.458333 0.759494
243 SAI 0.458333 0.75
244 Y3J 0.45679 0.697368
245 A A A 0.456311 0.92
246 AAM 0.455556 0.931507
247 6K6 0.455446 0.893333
248 ZID 0.455285 0.883117
249 S7M 0.454545 0.705882
250 YLY 0.454545 0.823529
251 4YB 0.454545 0.755556
252 AMZ 0.453488 0.88
253 C2R 0.453488 0.868421
254 A3S 0.451613 0.802632
255 Z5A 0.451613 0.772727
256 7DD 0.451613 0.945205
257 U A 0.45 0.873418
258 7C5 0.449541 0.7875
259 101 0.449438 0.868421
260 A G 0.449153 0.85
261 EEM 0.44898 0.705882
262 NAJ PYZ 0.447154 0.77907
263 N6P 0.446602 0.878378
264 ARU 0.446602 0.829268
265 AIR 0.445783 0.864865
266 U A G G 0.445378 0.85
267 P1H 0.445312 0.821429
268 NDE 0.445312 0.896104
269 N0B 0.443548 0.833333
270 A U 0.443478 0.8375
271 NIA 0.443182 0.792683
272 A3T 0.442105 0.789474
273 GEK 0.441176 0.753086
274 GP2 0.438776 0.923077
275 DDS 0.438776 0.868421
276 WSA 0.438596 0.781609
277 7DT 0.4375 0.945205
278 0WD 0.436975 0.886076
279 8BR 0.434783 0.871795
280 AAT 0.434343 0.722892
281 TXP 0.432203 0.886076
282 GGZ 0.431373 0.795181
283 NJP 0.428571 0.909091
284 A6D 0.428571 0.717647
285 FB0 0.427481 0.83908
286 NDC 0.427481 0.8625
287 649 0.426087 0.758242
288 7RA 0.423913 0.918919
289 NDP 0.423729 0.886076
290 0UM 0.423077 0.714286
291 8Q2 0.422414 0.766667
292 QQY 0.422222 0.78481
293 ACK 0.422222 0.826667
294 RGT 0.422018 0.921053
295 FDA 0.421053 0.825581
296 CC5 0.419753 0.808219
297 ANZ 0.419643 0.771084
298 62X 0.419048 0.681818
299 APU 0.418803 0.860759
300 6FA 0.41791 0.833333
301 128 0.417391 0.75
302 ODP 0.416667 0.875
303 3AD 0.416667 0.797297
304 TM1 0.416667 0.747126
305 K15 0.415094 0.697674
306 2BA 0.414894 0.878378
307 CMP 0.414894 0.864865
308 V1N 0.414414 0.881579
309 S8M 0.413462 0.775
310 7RP 0.413043 0.890411
311 2VA 0.412371 0.769231
312 12D 0.412281 0.758621
313 NPW 0.411765 0.876543
314 SFD 0.411765 0.729167
315 FAS 0.411765 0.843373
316 FAD 0.411765 0.843373
317 2FA 0.411765 0.782051
318 QQX 0.411111 0.775
319 62F 0.410072 0.853659
320 AS 0.408602 0.848101
321 FAI 0.408602 0.88
322 RMB 0.408602 0.837838
323 NZQ 0.408333 0.898734
324 GCP 0.407767 0.910256
325 SXZ 0.407407 0.72619
326 RP1 0.406593 0.810127
327 SP1 0.406593 0.810127
328 EO7 0.404255 0.761364
329 NVA 2AD 0.40404 0.753086
330 D3Y 0.403846 0.782051
331 KB1 0.40367 0.714286
332 A C A C 0.403226 0.817073
333 SLU 0.403226 0.744444
334 N01 0.403226 0.87013
335 G 0.402062 0.871795
336 5GP 0.402062 0.871795
337 XNP 0.401639 0.841463
338 NMN AMP PO4 0.401639 0.8375
339 DCA 0.4 0.837209
340 ETB 0.4 0.825581
341 FNK 0.4 0.797753
342 3D1 0.4 0.789474
343 3L1 0.4 0.789474
344 VRT 0.4 0.7625
345 SO8 0.4 0.759494
Ligand no: 2; Ligand: PH2; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 PH2 1 1
2 2PH 0.55 0.830769
3 44W 0.5 0.857143
4 ZSP 0.482143 0.852459
5 78H 0.477612 0.898305
6 HBI 0.464286 0.852459
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1TMM; Ligand: HHR; Similar sites found with APoc: 81
This union binding pocket(no: 1) in the query (biounit: 1tmm.bio2) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 4QPW XYP XYP XYP None
2 1G1T SIA GAL MAG FUC None
3 3N8K D1X None
4 1BCJ NGA None
5 3LQV ADE 1.73913
6 5Z3I ADE 1.89873
7 5G6U YJM 1.89873
8 4ZES MMA 2.04082
9 3P7G MAN 2.05479
10 5XG5 A2G 2.06897
11 1Z0N BCD 2.08333
12 3QDV NDG 2.0979
13 3QDW NDG 2.0979
14 3QDU CBS CBS 2.0979
15 3ZXE PGZ 2.25564
16 1J1R ADE 2.53165
17 2GQR ADP 2.53165
18 2GQS ADP 2.53165
19 1LPD ADE 2.53165
20 2MSB NAG BMA MAN MAN MAN MAN MAN 2.6087
21 1RDL MMA 2.65487
22 3WH2 FLC 2.72109
23 1JZN BGC GAL 2.96296
24 5JQ1 ZPF 3.44828
25 2OFE NAG 3.52113
26 4Z2S NAG 3.52113
27 4Z2S NDG 3.52113
28 1Y2W NAG 3.52113
29 2OFD NGA 3.52113
30 1PWB GLC 3.79747
31 1QCI ADE 3.79747
32 1PWB GLC GLC 3.79747
33 1SQL GUN 4.10959
34 1SL6 GAL NDG FUC 4.43038
35 3PAK MAN 4.72973
36 3KLL MAL 5.06329
37 3LE7 ADE 5.06329
38 5W75 SUC 5.06329
39 1YQC GLV 5.06329
40 2ZL7 FUC GAL NGA 5.06329
41 3BFV ADP 5.06329
42 3Q60 ATP 5.6962
43 2PUL ACP 5.6962
44 4CS9 AMP 6.32911
45 2BKK ADP 6.32911
46 3X01 AMP 6.32911
47 5H4S RAM 6.32911
48 4C2W ANP 6.32911
49 4WQQ MAN 6.38298
50 5T7I LAT NAG GAL 6.45161
51 4KZV TRE 6.71642
52 3PN1 IVH 6.96203
53 5HVJ ANP 6.96203
54 5F90 LMR 7.05128
55 5F90 GLA GAL 7.05128
56 5F90 GLA GAL BGC 5VQ 7.05128
57 4MPO AMP 7.18954
58 1MRH FMC 7.59494
59 1M2T ADE 7.59494
60 4X5S AZM 7.59494
61 2OX9 GAL NAG FUC 7.85714
62 1S20 TLA 8.22785
63 6AC9 ANP 8.22785
64 4JLS 3ZE 8.55263
65 5KTI TRE 6X6 8.72483
66 6F5W KG1 8.86076
67 2D3Y DU 9.49367
68 1A5Z FBP 9.49367
69 5DYO FLU 11.3924
70 4Q5H ANP 11.3924
71 5UPK ANP 12.5
72 6E8I PTR 12.6582
73 2GGX NPJ 12.6582
74 2QES ADE 13.9241
75 1HFE CYS 13.9241
76 1S68 AMP 13.9241
77 4WOE ADP 15.1899
78 5IM3 DTP 16.4557
79 4Y8D 49J 16.4557
80 4JGP PYR 18.3544
81 3KU0 ADE 24.6835
Pocket No.: 2; Query (leader) PDB : 1TMM; Ligand: APC; Similar sites found with APoc: 83
This union binding pocket(no: 2) in the query (biounit: 1tmm.bio2) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 4QPW XYP XYP XYP None
2 1G1T SIA GAL MAG FUC None
3 3N8K D1X None
4 1BCJ NGA None
5 3LQV ADE 1.73913
6 5Z3I ADE 1.89873
7 5G6U YJM 1.89873
8 4ZES MMA 2.04082
9 3P7G MAN 2.05479
10 5XG5 A2G 2.06897
11 1Z0N BCD 2.08333
12 3QDW NDG 2.0979
13 3QDU CBS CBS 2.0979
14 3ZXE PGZ 2.25564
15 1J1R ADE 2.53165
16 2GQR ADP 2.53165
17 2GQS ADP 2.53165
18 1LPD ADE 2.53165
19 2MSB NAG BMA MAN MAN MAN MAN MAN 2.6087
20 1RDL MMA 2.65487
21 3WH2 FLC 2.72109
22 1JZN BGC GAL 2.96296
23 1NJJ GET 3.16456
24 5JQ1 ZPF 3.44828
25 2OFE NAG 3.52113
26 4Z2S NAG 3.52113
27 4Z2S NDG 3.52113
28 1Y2W NAG 3.52113
29 2OFD NGA 3.52113
30 1PWB GLC 3.79747
31 1QCI ADE 3.79747
32 1PWB GLC GLC 3.79747
33 1SQL GUN 4.10959
34 1SL6 GAL NDG FUC 4.43038
35 4YJK URA 4.43038
36 3PAK MAN 4.72973
37 3KLL MAL 5.06329
38 3LE7 ADE 5.06329
39 1YQC GLV 5.06329
40 2ZL7 FUC GAL NGA 5.06329
41 3BFV ADP 5.06329
42 1DKU AP2 5.6962
43 3Q60 ATP 5.6962
44 2PUL ACP 5.6962
45 4CS9 AMP 6.32911
46 2BKK ADP 6.32911
47 5H4S RAM 6.32911
48 3X01 AMP 6.32911
49 4C2W ANP 6.32911
50 4WQQ MAN 6.38298
51 5T7I LAT NAG GAL 6.45161
52 4KZV TRE 6.71642
53 3PN1 IVH 6.96203
54 5HVJ ANP 6.96203
55 5F90 LMR 7.05128
56 5F90 GLA GAL 7.05128
57 5F90 GLA GAL BGC 5VQ 7.05128
58 4MPO AMP 7.18954
59 1MRH FMC 7.59494
60 1M2T ADE 7.59494
61 4X5S AZM 7.59494
62 2OX9 GAL NAG FUC 7.85714
63 1S20 TLA 8.22785
64 6AC9 ANP 8.22785
65 4FGC PQ0 8.22785
66 4JLS 3ZE 8.55263
67 5KTI TRE 6X6 8.72483
68 6F5W KG1 8.86076
69 2D3Y DU 9.49367
70 1A5Z FBP 9.49367
71 3N3T C2E 9.49367
72 4Q5H ANP 11.3924
73 5UPK ANP 12.5
74 6E8I PTR 12.6582
75 2GGX NPJ 12.6582
76 2QES ADE 13.9241
77 1HFE CYS 13.9241
78 1S68 AMP 13.9241
79 4WOE ADP 15.1899
80 5IM3 DTP 16.4557
81 4Y8D 49J 16.4557
82 4JGP PYR 18.3544
83 3KU0 ADE 24.6835
Pocket No.: 3; Query (leader) PDB : 1TMM; Ligand: APC; Similar sites found with APoc: 43
This union binding pocket(no: 3) in the query (biounit: 1tmm.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
1 6FS8 E4Z None
2 6MJ7 ARG None
3 1DQN IMU None
4 1K9J NAG MAN MAN MAN NAG None
5 1SL4 MAN MAN MAN MAN None
6 4CQK PIO None
7 3VYK MMA MAN NAG MAN NAG NAG None
8 5KK4 44E None
9 4LCN GNG 1.26582
10 3I0O ADP 1.89873
11 3ALT MLB 2.54777
12 5C79 PBU 2.66667
13 1P6O HPY 3.16456
14 3G4Q MCH 3.42466
15 4FFG 0U8 3.79747
16 4RD0 GDP 3.79747
17 5I35 ANP 3.79747
18 4CNO 9PY 4.43038
19 4KCT FDP 4.43038
20 4O08 PO6 4.43038
21 4LRJ ANP 4.43038
22 3HQP FDP 4.43038
23 1KNM LAT 4.61538
24 5W75 SUC 5.06329
25 4GYI ADP 5.06329
26 5J32 IPM 5.6962
27 4AVV CD 5.6962
28 1JPA ANP 5.6962
29 2DUA OXL 5.6962
30 2Z48 NGA 6.32911
31 5DBX ANP 6.32911
32 6GR0 F8W 6.96203
33 5UI2 SUC 6.96203
34 3C1M ANP 6.96203
35 4NTM 2K8 7.43802
36 5OKT 9XK 7.59494
37 4KBA 1QM 7.59494
38 3HIW C2X 7.59494
39 5DYO FLU 11.3924
40 1W2D ADP 18.3544
41 1TZD ADP 18.3544
42 5OES ADP 20.8861
43 2ZV2 609 25.9494
Pocket No.: 4; Query (leader) PDB : 1TMM; Ligand: HHR; Similar sites found with APoc: 42
This union binding pocket(no: 4) in the query (biounit: 1tmm.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
1 6FS8 E4Z None
2 6MJ7 ARG None
3 1K9J NAG MAN MAN MAN NAG None
4 1SL4 MAN MAN MAN MAN None
5 4CQK PIO None
6 3VYK MMA MAN NAG MAN NAG NAG None
7 2ZQO NGA None
8 1DQN IMU None
9 5KK4 44E None
10 4LCN GNG 1.26582
11 3I0O ADP 1.89873
12 3QDX CBS 2.0979
13 3ALT MLB 2.54777
14 5C79 PBU 2.66667
15 1GT4 UNA 3.16456
16 3G4Q MCH 3.42466
17 4FFG 0U8 3.79747
18 4RD0 GDP 3.79747
19 5I35 ANP 3.79747
20 4CNO 9PY 4.43038
21 4KCT FDP 4.43038
22 4LRJ ANP 4.43038
23 3HQP FDP 4.43038
24 1KNM LAT 4.61538
25 4GYI ADP 5.06329
26 5J32 IPM 5.6962
27 4AVV CD 5.6962
28 1JPA ANP 5.6962
29 2DUA OXL 5.6962
30 2Z48 NGA 6.32911
31 5DBX ANP 6.32911
32 6GR0 F8W 6.96203
33 5UI2 SUC 6.96203
34 3C1M ANP 6.96203
35 4NTM 2K8 7.43802
36 5OKT 9XK 7.59494
37 4KBA 1QM 7.59494
38 1W2D ADP 18.3544
39 1TZD ADP 18.3544
40 4FOU C2E 20.5128
41 5OES ADP 20.8861
42 2ZV2 609 25.9494
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